2-hydroxybutanedioate;bis(tributyl(2-hydroxyethyl)azanium)

C32H68N2O7 — CID 142691420

IUPAC2-hydroxybutanedioate;bis(tributyl(2-hydroxyethyl)azanium)
SMILESCCCC[N+](CCO)(CCCC)CCCC.CCCC[N+](CCO)(CCCC)CCCC.O=C([O-])CC(O)C(=O)[O-]
InChIInChI=1S/2C14H32NO.C4H6O5/c2*1-4-7-10-15(13-14-16,11-8-5-2)12-9-6-3;5-2(4(8)9)1-3(6)7/h2*16H,4-14H2,1-3H3;2,5H,1H2,(H,6,7)(H,8,9)/q2*+1;/p-2
InChIKeyYNMQYKWLRMQIKZ-UHFFFAOYSA-L
MW592.90 g/mol
LogP2.63
Rot. Bonds25

About 2-hydroxybutanedioate;bis(tributyl(2-hydroxyethyl)azanium)

2-hydroxybutanedioate;bis(tributyl(2-hydroxyethyl)azanium) (PubChem CID 142691420) has the molecular formula C32H68N2O7 and a molecular weight of 592.90 g/mol. Its IUPAC name is 2-hydroxybutanedioate;bis(tributyl(2-hydroxyethyl)azanium).

Molecular Properties

Compound Name2-hydroxybutanedioate;bis(tributyl(2-hydroxyethyl)azanium)
PubChem CID142691420
Molecular FormulaC32H68N2O7
Molecular Weight592.90 g/mol
Exact Mass592.50
IUPAC Name2-hydroxybutanedioate;bis(tributyl(2-hydroxyethyl)azanium)
SMILESCCCC[N+](CCO)(CCCC)CCCC.CCCC[N+](CCO)(CCCC)CCCC.O=C([O-])CC(O)C(=O)[O-]
InChIInChI=1S/2C14H32NO.C4H6O5/c2*1-4-7-10-15(13-14-16,11-8-5-2)12-9-6-3;5-2(4(8)9)1-3(6)7/h2*16H,4-14H2,1-3H3;2,5H,1H2,(H,6,7)(H,8,9)/q2*+1;/p-2
InChIKeyYNMQYKWLRMQIKZ-UHFFFAOYSA-L
XLogP2.63
TPSA140.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.90
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxypropanoate;tetrabutylazanium
CID 15404302
2,4-dihydroxy-4-oxobutanoate;triethyl(hexadecyl)azanium
CID 173458188
(E)-but-2-enedioate;bis(tributyl(2-hydroxyethyl)azanium)
CID 87376086
bis(tetrabutylazanium);carbonate
CID 14746847
dibutyl-hexyl-(2-hydroxyethyl)azanium
CID 139954818
disilver;2-hydroxybutanedioate
CID 14299093
tris(2-hydroxybutanedioate);bis(yttrium(3+))
CID 173103435
disodium;(2S)-2-hydroxybutanedioate
CID 6097189
tris(2-hydroxybutanedioate);bis(terbium(3+))
CID 173160363
cadmium(2+);2-hydroxybutanedioate
CID 87607349
(2S)-2-amino-3-hydroxypropanoate;tetrabutylazanium
CID 129151381
6-hydroxyhexanoate;tetrabutylazanium
CID 156828244

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutanedioate;bis(tributyl(2-hydroxyethyl)azanium)?
The IUPAC name of 2-hydroxybutanedioate;bis(tributyl(2-hydroxyethyl)azanium) (CID 142691420) is 2-hydroxybutanedioate;bis(tributyl(2-hydroxyethyl)azanium).
What is the SMILES notation for 2-hydroxybutanedioate;bis(tributyl(2-hydroxyethyl)azanium)?
The canonical SMILES for 2-hydroxybutanedioate;bis(tributyl(2-hydroxyethyl)azanium) is CCCC[N+](CCO)(CCCC)CCCC.CCCC[N+](CCO)(CCCC)CCCC.O=C([O-])CC(O)C(=O)[O-].
What is the InChIKey of 2-hydroxybutanedioate;bis(tributyl(2-hydroxyethyl)azanium)?
The InChIKey is YNMQYKWLRMQIKZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H32NO.C4H6O5/c2*1-4-7-10-15(13-14-16,11-8-5-2)12-9-6-3;5-2(4(8)9)1-3(6)7/h2*16H,4-14H2,1-3H3;2,5H,1H2,(H,6,7)(H,8,9)/q2*+1;/p-2.
What are the key properties of 2-hydroxybutanedioate;bis(tributyl(2-hydroxyethyl)azanium)?
2-hydroxybutanedioate;bis(tributyl(2-hydroxyethyl)azanium) has a molecular weight of 592.90 g/mol, XLogP of 2.63, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutanedioate;bis(tributyl(2-hydroxyethyl)azanium) is sourced from PubChem (CID 142691420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).